LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# Si fcc phase

units           metal
boundary        p p p

atom_style      atomic
lattice         fcc 4.309793856093661
Lattice spacing in x,y,z = 4.3097939 4.3097939 4.3097939
region          box block 0 1 0 1 0 1
create_box              1 box
Created orthogonal box = (0 0 0) to (4.3097939 4.3097939 4.3097939)
  1 by 2 by 2 MPI processor grid
create_atoms    1 box
Created 4 atoms
  using lattice units in orthogonal box = (0 0 0) to (4.3097939 4.3097939 4.3097939)
  create_atoms CPU = 0.000 seconds

pair_style      meam/sw/spline
pair_coeff      * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass            * 28.085

fix                     relax all box/relax aniso 0
thermo          1
minimize        0 0 10000 100000
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 2 2 2
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/sw/spline, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/sw/spline, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 4.854 | 4.854 | 4.854 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
         0   0             -14.885032      0             -14.885032     -693238.94      80.051503    
         1   0             -14.895414      0             -14.895414     -692151.97      80.02749     
         2   0             -14.905777      0             -14.905777     -691061.83      80.003482    
         3   0             -14.916122      0             -14.916122     -689968.51      79.979479    
         4   0             -14.926449      0             -14.926449     -688872.02      79.95548     
         5   0             -14.936757      0             -14.936757     -687772.36      79.931486    
         6   0             -14.947047      0             -14.947047     -686669.52      79.907497    
         7   0             -14.957318      0             -14.957318     -685563.5       79.883513    
         8   0             -14.96757       0             -14.96757      -684454.31      79.859534    
         9   0             -14.977804      0             -14.977804     -683341.94      79.835559    
        10   0             -14.988019      0             -14.988019     -682226.39      79.811589    
        11   0             -14.998215      0             -14.998215     -681107.66      79.787624    
        12   0             -15.008393      0             -15.008393     -679985.75      79.763664    
        13   0             -15.018551      0             -15.018551     -678860.66      79.739708    
        14   0             -15.028691      0             -15.028691     -677732.39      79.715758    
        15   0             -15.038812      0             -15.038812     -676600.93      79.691812    
        16   0             -15.048914      0             -15.048914     -675466.29      79.667871    
        17   0             -15.058997      0             -15.058997     -674328.46      79.643934    
        18   0             -15.06906       0             -15.06906      -673187.45      79.620003    
        19   0             -15.079105      0             -15.079105     -672043.25      79.596076    
        20   0             -15.089131      0             -15.089131     -670895.86      79.572154    
        21   0             -15.099137      0             -15.099137     -669745.28      79.548237    
        22   0             -15.109125      0             -15.109125     -668591.52      79.524325    
        23   0             -15.119093      0             -15.119093     -667434.56      79.500418    
        24   0             -15.129041      0             -15.129041     -666274.42      79.476515    
        25   0             -15.138971      0             -15.138971     -665111.08      79.452617    
        26   0             -15.148881      0             -15.148881     -663944.55      79.428724    
        27   0             -15.158771      0             -15.158771     -662774.82      79.404835    
        28   0             -15.168643      0             -15.168643     -661601.9       79.380952    
        29   0             -15.178494      0             -15.178494     -660425.79      79.357073    
        30   0             -15.188327      0             -15.188327     -659246.47      79.333199    
        31   0             -15.198139      0             -15.198139     -658063.97      79.30933     
        32   0             -15.207932      0             -15.207932     -656878.26      79.285466    
        33   0             -15.217706      0             -15.217706     -655689.36      79.261606    
        34   0             -15.227459      0             -15.227459     -654497.25      79.237751    
        35   0             -15.237193      0             -15.237193     -653301.95      79.213901    
        36   0             -15.246907      0             -15.246907     -652103.44      79.190056    
        37   0             -15.256602      0             -15.256602     -650901.73      79.166215    
        38   0             -15.266276      0             -15.266276     -649696.82      79.14238     
        39   0             -15.275931      0             -15.275931     -648488.71      79.118549    
        40   0             -15.285566      0             -15.285566     -647277.39      79.094723    
        41   0             -15.295181      0             -15.295181     -646062.87      79.070901    
        42   0             -15.304775      0             -15.304775     -644845.14      79.047085    
        43   0             -15.31435       0             -15.31435      -643624.2       79.023273    
        44   0             -15.323905      0             -15.323905     -642400.06      78.999466    
        45   0             -15.333439      0             -15.333439     -641172.71      78.975664    
        46   0             -15.342953      0             -15.342953     -639942.14      78.951867    
        47   0             -15.352447      0             -15.352447     -638708.37      78.928074    
        48   0             -15.361921      0             -15.361921     -637471.39      78.904286    
        49   0             -15.371375      0             -15.371375     -636231.2       78.880503    
        50   0             -15.380808      0             -15.380808     -634987.79      78.856725    
        51   0             -15.390221      0             -15.390221     -633741.17      78.832951    
        52   0             -15.399613      0             -15.399613     -632491.34      78.809183    
        53   0             -15.408985      0             -15.408985     -631238.3       78.785419    
        54   0             -15.418337      0             -15.418337     -629982.03      78.761659    
        55   0             -15.427668      0             -15.427668     -628722.56      78.737905    
        56   0             -15.436978      0             -15.436978     -627459.86      78.714155    
        57   0             -15.446268      0             -15.446268     -626193.95      78.690411    
        58   0             -15.455537      0             -15.455537     -624924.82      78.666671    
        59   0             -15.464786      0             -15.464786     -623652.47      78.642935    
        60   0             -15.474014      0             -15.474014     -622376.9       78.619205    
        61   0             -15.483221      0             -15.483221     -621098.11      78.595479    
        62   0             -15.492407      0             -15.492407     -619816.1       78.571758    
        63   0             -15.501572      0             -15.501572     -618530.86      78.548042    
        64   0             -15.510716      0             -15.510716     -617242.41      78.52433     
        65   0             -15.51984       0             -15.51984      -615950.73      78.500624    
        66   0             -15.528942      0             -15.528942     -614655.82      78.476922    
        67   0             -15.538024      0             -15.538024     -613357.7       78.453225    
        68   0             -15.547084      0             -15.547084     -612056.34      78.429532    
        69   0             -15.556124      0             -15.556124     -610751.76      78.405845    
        70   0             -15.565142      0             -15.565142     -609443.95      78.382162    
        71   0             -15.574139      0             -15.574139     -608132.92      78.358484    
        72   0             -15.583115      0             -15.583115     -606818.65      78.334811    
        73   0             -15.59207       0             -15.59207      -605501.16      78.311142    
        74   0             -15.601003      0             -15.601003     -604180.44      78.287479    
        75   0             -15.609915      0             -15.609915     -602856.49      78.26382     
        76   0             -15.618806      0             -15.618806     -601529.3       78.240165    
        77   0             -15.627675      0             -15.627675     -600198.88      78.216516    
        78   0             -15.636523      0             -15.636523     -598865.24      78.192871    
        79   0             -15.645349      0             -15.645349     -597528.35      78.169231    
        80   0             -15.654154      0             -15.654154     -596188.24      78.145596    
        81   0             -15.662937      0             -15.662937     -594844.89      78.121966    
        82   0             -15.671699      0             -15.671699     -593498.3       78.09834     
        83   0             -15.680439      0             -15.680439     -592148.48      78.07472     
        84   0             -15.689157      0             -15.689157     -590795.42      78.051103    
        85   0             -15.697854      0             -15.697854     -589439.12      78.027492    
        86   0             -15.706528      0             -15.706528     -588079.59      78.003886    
        87   0             -15.715181      0             -15.715181     -586716.81      77.980284    
        88   0             -15.723812      0             -15.723812     -585350.8       77.956687    
        89   0             -15.732422      0             -15.732422     -583981.55      77.933095    
        90   0             -15.741009      0             -15.741009     -582609.05      77.909507    
        91   0             -15.749575      0             -15.749575     -581233.32      77.885924    
        92   0             -15.758118      0             -15.758118     -579854.34      77.862346    
        93   0             -15.766639      0             -15.766639     -578472.13      77.838773    
        94   0             -15.775139      0             -15.775139     -577086.66      77.815205    
        95   0             -15.783616      0             -15.783616     -575697.96      77.791641    
        96   0             -15.792071      0             -15.792071     -574306.01      77.768082    
        97   0             -15.800504      0             -15.800504     -572910.81      77.744528    
        98   0             -15.808914      0             -15.808914     -571512.37      77.720978    
        99   0             -15.817303      0             -15.817303     -570110.68      77.697434    
       100   0             -15.825669      0             -15.825669     -568705.75      77.673894    
       101   0             -15.834012      0             -15.834012     -567297.57      77.650359    
       102   0             -15.842334      0             -15.842334     -565886.14      77.626828    
       103   0             -15.850632      0             -15.850632     -564471.46      77.603303    
       104   0             -15.858909      0             -15.858909     -563053.53      77.579782    
       105   0             -15.867163      0             -15.867163     -561632.35      77.556266    
       106   0             -15.875394      0             -15.875394     -560207.92      77.532754    
       107   0             -15.883603      0             -15.883603     -558780.24      77.509247    
       108   0             -15.891789      0             -15.891789     -557349.31      77.485746    
       109   0             -15.899952      0             -15.899952     -555915.12      77.462248    
       110   0             -15.908093      0             -15.908093     -554477.69      77.438756    
       111   0             -15.916211      0             -15.916211     -553036.99      77.415268    
       112   0             -15.924306      0             -15.924306     -551593.05      77.391785    
       113   0             -15.932379      0             -15.932379     -550145.85      77.368307    
       114   0             -15.940428      0             -15.940428     -548695.39      77.344834    
       115   0             -15.948455      0             -15.948455     -547241.68      77.321365    
       116   0             -15.956458      0             -15.956458     -545784.72      77.297901    
       117   0             -15.964439      0             -15.964439     -544324.49      77.274442    
       118   0             -15.972397      0             -15.972397     -542861.01      77.250988    
       119   0             -15.980332      0             -15.980332     -541394.27      77.227538    
       120   0             -15.988243      0             -15.988243     -539924.27      77.204093    
       121   0             -15.996132      0             -15.996132     -538451.02      77.180653    
       122   0             -16.003997      0             -16.003997     -536974.5       77.157218    
       123   0             -16.011839      0             -16.011839     -535494.73      77.133787    
       124   0             -16.019658      0             -16.019658     -534011.69      77.110361    
       125   0             -16.027453      0             -16.027453     -532525.4       77.08694     
       126   0             -16.035225      0             -16.035225     -531035.84      77.063523    
       127   0             -16.042974      0             -16.042974     -529543.02      77.040112    
       128   0             -16.0507        0             -16.0507       -528046.94      77.016705    
       129   0             -16.058402      0             -16.058402     -526547.6       76.993303    
       130   0             -16.06608       0             -16.06608      -525044.99      76.969905    
       131   0             -16.073735      0             -16.073735     -523539.12      76.946512    
       132   0             -16.081366      0             -16.081366     -522029.98      76.923124    
       133   0             -16.088974      0             -16.088974     -520517.58      76.899741    
       134   0             -16.096559      0             -16.096559     -519001.91      76.876363    
       135   0             -16.104119      0             -16.104119     -517482.98      76.852989    
       136   0             -16.111656      0             -16.111656     -515960.78      76.82962     
       137   0             -16.119169      0             -16.119169     -514435.32      76.806255    
       138   0             -16.126658      0             -16.126658     -512906.59      76.782896    
       139   0             -16.134124      0             -16.134124     -511374.59      76.759541    
       140   0             -16.141565      0             -16.141565     -509839.32      76.736191    
       141   0             -16.148983      0             -16.148983     -508300.78      76.712846    
       142   0             -16.156377      0             -16.156377     -506758.97      76.689505    
       143   0             -16.163746      0             -16.163746     -505213.89      76.666169    
       144   0             -16.171092      0             -16.171092     -503665.55      76.642838    
       145   0             -16.178414      0             -16.178414     -502113.93      76.619512    
       146   0             -16.185711      0             -16.185711     -500559.04      76.59619     
       147   0             -16.192985      0             -16.192985     -499000.88      76.572873    
       148   0             -16.200234      0             -16.200234     -497439.44      76.549561    
       149   0             -16.207459      0             -16.207459     -495874.74      76.526253    
       150   0             -16.21466       0             -16.21466      -494306.76      76.50295     
       151   0             -16.221837      0             -16.221837     -492735.51      76.479652    
       152   0             -16.228989      0             -16.228989     -491160.98      76.456359    
       153   0             -16.236117      0             -16.236117     -489583.18      76.433071    
       154   0             -16.24322       0             -16.24322      -488002.1       76.409787    
       155   0             -16.250299      0             -16.250299     -486417.75      76.386508    
       156   0             -16.257354      0             -16.257354     -484830.12      76.363233    
       157   0             -16.264384      0             -16.264384     -483239.22      76.339964    
       158   0             -16.271389      0             -16.271389     -481645.03      76.316699    
       159   0             -16.27837       0             -16.27837      -480047.58      76.293438    
       160   0             -16.285326      0             -16.285326     -478446.84      76.270183    
       161   0             -16.292258      0             -16.292258     -476842.83      76.246932    
       162   0             -16.299165      0             -16.299165     -475235.53      76.223686    
       163   0             -16.306047      0             -16.306047     -473624.96      76.200445    
       164   0             -16.312904      0             -16.312904     -472011.11      76.177208    
       165   0             -16.319737      0             -16.319737     -470393.98      76.153977    
       166   0             -16.326544      0             -16.326544     -468773.57      76.130749    
       167   0             -16.333327      0             -16.333327     -467149.88      76.107527    
       168   0             -16.340085      0             -16.340085     -465522.91      76.084309    
       169   0             -16.346818      0             -16.346818     -463892.66      76.061096    
       170   0             -16.353526      0             -16.353526     -462259.12      76.037888    
       171   0             -16.360208      0             -16.360208     -460622.31      76.014685    
       172   0             -16.366866      0             -16.366866     -458982.21      75.991486    
       173   0             -16.373499      0             -16.373499     -457338.83      75.968292    
       174   0             -16.380106      0             -16.380106     -455692.16      75.945102    
       175   0             -16.386688      0             -16.386688     -454042.21      75.921918    
       176   0             -16.393245      0             -16.393245     -452388.98      75.898738    
       177   0             -16.399777      0             -16.399777     -450732.46      75.875563    
       178   0             -16.406284      0             -16.406284     -449072.66      75.852392    
       179   0             -16.412765      0             -16.412765     -447409.57      75.829227    
       180   0             -16.41922       0             -16.41922      -445743.2       75.806066    
       181   0             -16.425651      0             -16.425651     -444073.54      75.782909    
       182   0             -16.432056      0             -16.432056     -442400.6       75.759758    
       183   0             -16.438435      0             -16.438435     -440724.36      75.736611    
       184   0             -16.444789      0             -16.444789     -439044.85      75.713469    
       185   0             -16.451117      0             -16.451117     -437362.04      75.690331    
       186   0             -16.457419      0             -16.457419     -435675.95      75.667198    
       187   0             -16.463696      0             -16.463696     -433986.57      75.64407     
       188   0             -16.469948      0             -16.469948     -432293.9       75.620947    
       189   0             -16.476173      0             -16.476173     -430597.94      75.597828    
       190   0             -16.482373      0             -16.482373     -428898.69      75.574715    
       191   0             -16.488547      0             -16.488547     -427196.15      75.551605    
       192   0             -16.494695      0             -16.494695     -425490.33      75.528501    
       193   0             -16.500818      0             -16.500818     -423781.21      75.505401    
       194   0             -16.506914      0             -16.506914     -422068.8       75.482306    
       195   0             -16.512984      0             -16.512984     -420353.11      75.459216    
       196   0             -16.519029      0             -16.519029     -418634.12      75.43613     
       197   0             -16.525047      0             -16.525047     -416911.84      75.413049    
       198   0             -16.53104       0             -16.53104      -415186.27      75.389973    
       199   0             -16.537006      0             -16.537006     -413457.41      75.366901    
       200   0             -16.542946      0             -16.542946     -411725.25      75.343835    
       201   0             -16.54886       0             -16.54886      -409989.8       75.320773    
       202   0             -16.554748      0             -16.554748     -408251.06      75.297715    
       203   0             -16.560609      0             -16.560609     -406509.03      75.274663    
       204   0             -16.566445      0             -16.566445     -404763.7       75.251615    
       205   0             -16.572253      0             -16.572253     -403015.08      75.228571    
       206   0             -16.578036      0             -16.578036     -401263.17      75.205533    
       207   0             -16.583792      0             -16.583792     -399507.96      75.182499    
       208   0             -16.589522      0             -16.589522     -397749.46      75.15947     
       209   0             -16.595225      0             -16.595225     -395987.66      75.136445    
       210   0             -16.600902      0             -16.600902     -394222.57      75.113426    
       211   0             -16.606552      0             -16.606552     -392454.18      75.090411    
       212   0             -16.612176      0             -16.612176     -390682.5       75.0674      
       213   0             -16.617773      0             -16.617773     -388907.52      75.044395    
       214   0             -16.623344      0             -16.623344     -387129.24      75.021394    
       215   0             -16.628887      0             -16.628887     -385347.67      74.998397    
       216   0             -16.634404      0             -16.634404     -383562.84      74.975406    
       217   0             -16.639895      0             -16.639895     -381774.83      74.952419    
       218   0             -16.645358      0             -16.645358     -379983.65      74.929437    
       219   0             -16.650795      0             -16.650795     -378189.3       74.906459    
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      9801   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9802   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9803   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9804   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9805   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9806   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9807   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9808   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9809   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9810   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9811   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9812   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9813   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9814   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9815   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9816   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9817   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9818   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9819   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9820   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9821   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9822   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9823   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9824   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9825   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9826   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9827   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9828   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9829   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9830   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9831   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9832   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9833   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9834   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9835   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9836   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9837   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9838   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9839   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9840   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9841   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9842   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9843   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9844   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9845   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9846   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9847   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9848   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9849   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9850   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9851   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9852   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9853   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9854   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9855   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9856   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9857   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9858   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9859   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9860   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9861   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9862   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9863   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9864   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9865   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9866   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9867   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9868   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9869   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9870   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9871   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9872   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9873   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9874   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9875   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9876   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9877   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9878   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9879   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9880   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9881   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9882   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9883   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9884   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9885   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9886   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9887   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9888   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9889   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9890   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9891   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9892   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9893   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9894   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9895   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9896   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9897   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9898   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9899   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9900   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9901   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9902   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9903   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9904   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9905   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9906   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9907   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9908   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9909   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9910   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9911   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9912   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9913   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9914   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9915   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9916   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9917   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9918   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9919   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9920   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9921   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9922   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9923   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9924   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9925   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9926   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9927   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9928   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9929   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9930   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9931   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9932   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9933   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9934   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9935   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9936   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9937   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9938   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9939   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9940   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9941   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9942   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9943   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9944   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9945   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9946   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9947   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9948   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9949   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9950   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9951   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9952   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9953   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9954   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9955   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9956   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9957   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9958   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9959   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9960   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9961   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9962   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9963   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9964   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9965   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9966   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9967   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9968   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9969   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9970   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9971   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9972   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9973   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9974   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9975   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9976   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9977   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9978   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9979   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9980   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9981   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9982   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9983   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9984   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9985   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9986   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9987   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9988   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9989   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9990   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9991   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9992   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9993   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9994   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9995   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
      9996   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
      9997   0             -17.15904       0             -17.15904       1.425091e-09   70.814937    
      9998   0             -17.15904       0             -17.15904      -1.2115241e-09  70.814937    
      9999   0             -17.15904       0             -17.15904       1.1615549e-09  70.814937    
     10000   0             -17.15904       0             -17.15904      -1.1922665e-09  70.814937    
Loop time of 0.852954 on 4 procs for 10000 steps with 4 atoms

98.1% CPU use with 4 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = max iterations
  Energy initial, next-to-last, final = 
     -14.8850317162759  -17.1590398301299  -17.1590398301299
  Force two-norm initial, final = 59.993295 9.581849e-14
  Force max component initial, final = 34.637145 6.0848149e-14
  Final line search alpha, max atom move = 1 6.0848149e-14
  Iterations, force evaluations = 10000 19600

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.30002    | 0.30136    | 0.30326    |   0.2 | 35.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1786     | 0.18075    | 0.18225    |   0.4 | 21.19
Output  | 0.082981   | 0.087714   | 0.10035    |   2.5 | 10.28
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.2831     |            |       | 33.19

Nlocal:              1 ave           1 max           1 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:            125 ave         125 max         125 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:             27 ave          27 max          27 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:           54 ave          54 max          54 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0

variable        cohesive_energy equal pe/atoms
variable        atmVol equal vol/atoms
variable        aLatt equal (4*vol/atoms)^0.3333333333

run                     0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Per MPI rank memory allocation (min/avg/max) = 3.746 | 3.746 | 3.746 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
     10000   0             -17.15904       0             -17.15904      -6.9517313e-10  70.814937    
Loop time of 2.1825e-06 on 4 procs for 0 steps with 4 atoms

114.5% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 2.183e-06  |            |       |100.00

Nlocal:              1 ave           2 max           0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:            287 ave         288 max         286 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:             27 ave          54 max           0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
FullNghs:           54 ave         108 max           0 min
Histogram: 2 0 0 0 0 0 0 0 0 2

Total # of neighbors = 216
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0

print           "===================================================="
====================================================
print           "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.28975995753248 eV/atom
print           "Reference cohesive energy:  -4.289 eV/atom"
Reference cohesive energy:  -4.289 eV/atom
print           "Atomic volume               ${atmVol} A^3"
Atomic volume               17.7037343507869 A^3
print           "Lattice constant            ${aLatt} A"
Lattice constant            4.13721691666803 A
print           "Reference lattice constant  4.137 A"
Reference lattice constant  4.137 A
print           "===================================================="
====================================================


#dump           1 all custom 1 fcc.dump id type x y z fx fy fz
#run            0


Total wall time: 0:00:00
